New carbazole-based organic dyes with different acceptors for dye-sensitized solar cells: Synthesis, characterization, dssc fabrications and density functional theory studies

Abusaif, Moustafa S.; Fathy, Marwa; Abu‐Saied, M. A.; Elhenawy, Ahmed A.; Kashyout, Abd El-Hady B.; Selim, M. R.; Ammar, Yousry A.

doi:10.1016/j.molstruc.2020.129297

Cited by 65 publications

(26 citation statements)

References 50 publications

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“…The molecular electrostatic potential (MEP) is used to explore the reactivity of synthesized hybrids and is measured experimentally by diffraction approaches [ 41 ]. MEP maps are important to visualize a region charged within molecules.…”

Section: Resultsmentioning

confidence: 99%

Naproxen Based 1,3,4-Oxadiazole Derivatives as EGFR Inhibitors: Design, Synthesis, Anticancer, and Computational Studies

et al. 2021

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A library of novel naproxen based 1,3,4-oxadiazole derivatives (8–16 and 19–26) has been synthesized and screened for cytotoxicity as EGFR inhibitors. Among the synthesized hybrids, compound2-(4-((5-((S)-1-(2-methoxynaphthalen-6-yl)ethyl)-1,3,4-oxadiazol-2-ylthio)methyl)-1H-1,2,3-triazol-1-yl)phenol(15)was the most potent compound against MCF-7 and HepG2cancer cells with IC50 of 2.13 and 1.63 µg/mL, respectively, and was equipotent to doxorubicin (IC50 1.62 µg/mL) towards HepG2. Furthermore, compound 15 inhibited EGFR kinase with IC50 0.41 μM compared to standard drug Erlotinib (IC50 0.30 μM). The active compound induces a high percentage of necrosis towards MCF-7, HePG2 and HCT 116 cells. The docking studies, DFT and MEP also supported the biological data. These results demonstrated that these synthesized naproxen hybrids have EGFR inhibition effects and can be used as leads for cancer therapy.

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Section: Resultsmentioning

confidence: 99%

Naproxen Based 1,3,4-Oxadiazole Derivatives as EGFR Inhibitors: Design, Synthesis, Anticancer, and Computational Studies

et al. 2021

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“…[13][14][15] The efficiency of the DSSCs is affected by the electron donating ability, the spacer linearity, and the acceptor end group. Among others, carbazole derivatives, 16,17 coumarin, 13 phenothiazine, [18][19][20] and triphenylamine 21,22 have been widely used as electron donors, which was due to electron donating ability, easy functionalization, high mobility, and wide-range solar light absorption. To design DSSCs with high PCE, the absorbed sunlight by the photosensitizers is injected to the conduction band of the semiconductor through efficient acceptor end group.…”

Section: Introductionmentioning

confidence: 99%

Tuning optical properties of triphenylamine‐pyrrole by alkyl‐substituted thiobarbituric acid for dye‐sensitized solar cell

Ibrahim

El‐Shafai

El‐Mehasseb

et al. 2021

Intl J of Energy Research

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Nonfullerene acceptors (NFAs) have been recently explored to tune the organic dye-sensitized solar cells. We designed three alkyl derivatives of NFAs from thiobarbituric acid (TBT1) decorated the triphenylamine featuring pyrrole unit (TPAP) to yield TPAP-TBT1, TPAP-TBT2, and TPAP-TBT3 for the potential activity in solar cell applications. Density functional theory (DFT) calculations using B3LYP level of theory and b3lyp/6-311g(d) basis set was used for the structures optimization. The TD-DFT calculations were performed for the structures orbitals (HOMO and LUMO) calculations. The electronic structures of TPAP-TBT2 derivative show the transethyl group on the structure, which facilitates the binding (−15.6 kcal/mol) to the semiconductor surface (TiO 2 ) rather than the steric-hindered N-benzyl derivative (−13.1 kcal/ mol). TBT alkyl substituents facilitate the intramolecular charge transfer within the dyes and improved the D-π-A electron mobility and the solar cell efficiency. The N-ethyl and N-benzyl derivatives showed better performance with respect to the calculated ΔG inject (−1.27) and (−1.22) and V OC values (1.45) and (1.40), respectively.

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“…The optimization geometry and conformational analysis for investigated compounds were performed using the PM3. [ 56–58 ] All calculated energies were summarized in Table 10. The vital orbitals for the molecule are highest occupied molecular orbital (HOMO) (donating electrons) and lowest unoccupied molecular orbital (LUMO) (accepting electrons).…”

Section: Resultsmentioning

confidence: 99%

Cu (II), Zn (II), and Ce (III) metal complexes as antimicrobial pigments for surface coating and flexographic ink

Elsawy

Faheim

Salem

et al. 2021

Applied Organom Chemis

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Metal complexes, which were prepared from the reaction of an N‐salicylidene(4‐aminotoluene‐3‐sulfonic acid) Schiff base ligand (H2L) with Cu (II), Zn (II), and Ce (III), were characterized and confirmed by elemental analysis, molar conductance measurement, melting point, Fourier transform infrared (FT‐IR) spectroscopy, proton nuclear magnetic resonance (1H NMR), electronic spectra, magnetic susceptibility, thermal analysis, and qualitative and quantitative antimicrobial studies. The geometry of the compounds was optimized using the semiempirical PM3 Hamiltonian with Restricted Hartree–Fock (RHF) and root‐mean‐square (RMS) gradient of 0.05 kcal/mol. The ligand and its metal complexes were physically incorporated into a water‐based paint and flexographic ink formulation to study their antimicrobial properties and performances as metal‐complex pigments. The results of their performance tests further enhanced their applications as pigments. The mechanical resistance of the prepared paint and ink was also studied to evaluate the possible drawbacks that were associated with the addition of the prepared pigments. Compared with the blank sample, the studies indicated that the physical incorporation of Cu complexes slightly enhanced the mechanical properties of the painted films (the gloss values, hardness, and adhesion) and printed paper (gloss, color strength [density], and abrasion resistance) according to the American Society for Testing and Materials (ASTM). Further, regarding the antimicrobial test, the obtained results can be represented according to the following activity order: the prepared ligand > Zn complex > Ce complex > Cu complex before or after the incorporations of the paint and ink.

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New carbazole-based organic dyes with different acceptors for dye-sensitized solar cells: Synthesis, characterization, dssc fabrications and density functional theory studies

Cited by 65 publications

References 50 publications

Naproxen Based 1,3,4-Oxadiazole Derivatives as EGFR Inhibitors: Design, Synthesis, Anticancer, and Computational Studies

Naproxen Based 1,3,4-Oxadiazole Derivatives as EGFR Inhibitors: Design, Synthesis, Anticancer, and Computational Studies

Tuning optical properties of triphenylamine‐pyrrole by alkyl‐substituted thiobarbituric acid for dye‐sensitized solar cell

Cu (II), Zn (II), and Ce (III) metal complexes as antimicrobial pigments for surface coating and flexographic ink

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